N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide

C23H21N5O2S — CID 78861186

IUPACN-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
SMILESCC(SCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5O2S/c1-15(22-27-19-7-2-3-8-20(19)28-22)31-14-21(29)25-17-5-4-6-18(13-17)26-23(30)16-9-11-24-12-10-16/h2-13,15H,14H2,1H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyGWVZFAGNEOWXOC-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.64
Rot. Bonds7

About N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide

N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 78861186) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
PubChem CID78861186
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
SMILESCC(SCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5O2S/c1-15(22-27-19-7-2-3-8-20(19)28-22)31-14-21(29)25-17-5-4-6-18(13-17)26-23(30)16-9-11-24-12-10-16/h2-13,15H,14H2,1H3,(H,25,29)(H,26,30)(H,27,28)
InChIKeyGWVZFAGNEOWXOC-UHFFFAOYSA-N
XLogP4.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855
3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 17479561
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 8780620
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 9260769
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 8714374
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 40809516
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439314
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide (CID 78861186) is N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide is CC(SCC(=O)Nc1cccc(NC(=O)c2ccncc2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide?
The InChIKey is GWVZFAGNEOWXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15(22-27-19-7-2-3-8-20(19)28-22)31-14-21(29)25-17-5-4-6-18(13-17)26-23(30)16-9-11-24-12-10-16/h2-13,15H,14H2,1H3,(H,25,29)(H,26,30)(H,27,28).
What are the key properties of N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide?
N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 78861186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).